3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

C23H27ClO6 — CID 90643874

IUPAC3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
SMILESCc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C23H27ClO6/c1-14(2)12-19(25)17-7-9-20(15(3)22(17)26)29-10-4-5-11-30-21-8-6-16(23(27)28)13-18(21)24/h6-9,13-14,26H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyDOUCTXYLBQZORZ-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.52
Rot. Bonds11

About 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid

3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid (PubChem CID 90643874) has the molecular formula C23H27ClO6 and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
PubChem CID90643874
Molecular FormulaC23H27ClO6
Molecular Weight434.92 g/mol
Exact Mass434.15
IUPAC Name3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
SMILESCc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C23H27ClO6/c1-14(2)12-19(25)17-7-9-20(15(3)22(17)26)29-10-4-5-11-30-21-8-6-16(23(27)28)13-18(21)24/h6-9,13-14,26H,4-5,10-12H2,1-3H3,(H,27,28)
InChIKeyDOUCTXYLBQZORZ-UHFFFAOYSA-N
XLogP5.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid (CID 90643874) is 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid is Cc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
The InChIKey is DOUCTXYLBQZORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClO6/c1-14(2)12-19(25)17-7-9-20(15(3)22(17)26)29-10-4-5-11-30-21-8-6-16(23(27)28)13-18(21)24/h6-9,13-14,26H,4-5,10-12H2,1-3H3,(H,27,28).
What are the key properties of 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid?
3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid has a molecular weight of 434.92 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid is sourced from PubChem (CID 90643874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).